5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one

C18H21F3N4O — CID 138483763

IUPAC5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(F)ccc1CN1CCN(c2cn[nH]c(=O)c2CC(F)F)CC1
InChIInChI=1S/C18H21F3N4O/c1-12-8-14(19)3-2-13(12)11-24-4-6-25(7-5-24)16-10-22-23-18(26)15(16)9-17(20)21/h2-3,8,10,17H,4-7,9,11H2,1H3,(H,23,26)
InChIKeySAZKDJTVQMOSMP-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.35
Rot. Bonds5

About 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one

5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138483763) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138483763
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(F)ccc1CN1CCN(c2cn[nH]c(=O)c2CC(F)F)CC1
InChIInChI=1S/C18H21F3N4O/c1-12-8-14(19)3-2-13(12)11-24-4-6-25(7-5-24)16-10-22-23-18(26)15(16)9-17(20)21/h2-3,8,10,17H,4-7,9,11H2,1H3,(H,23,26)
InChIKeySAZKDJTVQMOSMP-UHFFFAOYSA-N
XLogP2.35
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one with MolForge

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Related Compounds

4-Chloro-5-(3-oxo-4-(2-(trifluoromethyl)benzyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 138471783
5-(4-benzyl-1-piperazinyl)-4-chloro-3(2H)-pyridazinone
CID 734445
5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472116
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472351
4-Chloro-5-[4-[(2,6-dimethylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483587
4-Chloro-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483781
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483818
4-Bromo-5-(4-(2-methylbenzyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 17466271
5-bromo-4-[(2R)-2-methyl-4-[(2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138471562
6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile
CID 138471823
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-propan-2-yl-1H-pyridazin-6-one
CID 138472065
4-Bromo-5-[4-[(4-fluoro-2-methylphenyl)methyl]-1-piperazinyl]-3(2H)-pyridazinone
CID 138472335

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138483763) is 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one is Cc1cc(F)ccc1CN1CCN(c2cn[nH]c(=O)c2CC(F)F)CC1.
What is the InChIKey of 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is SAZKDJTVQMOSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-12-8-14(19)3-2-13(12)11-24-4-6-25(7-5-24)16-10-22-23-18(26)15(16)9-17(20)21/h2-3,8,10,17H,4-7,9,11H2,1H3,(H,23,26).
What are the key properties of 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 366.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethyl)-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).